python313Packages.sirius

Domain specific library for electronic structure calculations

Name
SIRIUS
Programs
  • atom
  • hydrogen
  • marzari_cg.py
  • neugebaur_cg.py
  • nlcg
  • nlcg.py
  • read_atom
  • sirius.scf
  • test_any_ptr
  • test_atomic_orbital_index
  • test_blacs
  • test_cmd_args
  • test_davidson
  • test_eigen
  • test_enu
  • test_examples
  • test_fft_correctness_1
  • test_fft_correctness_2
  • test_fft_correctness_3
  • test_fortran_api
  • test_fp
  • test_gaunt_coeff_1
  • test_gaunt_coeff_2
  • test_gaunt_coeff_3
  • test_gaunt_coeff_4
  • test_gemm
  • test_geom3d
  • test_gvec
  • test_gvec_distr
  • test_gvec_send_recv
  • test_hdf5
  • test_hloc
  • test_init
  • test_init_ctx
  • test_iter_gvec
  • test_lapw_xc
  • test_linalg
  • test_lr_solver
  • test_max_mem
  • test_mdarray
  • test_mem_alloc
  • test_mem_pool
  • test_memop
  • test_mempool
  • test_mixer
  • test_mpi_allgather
  • test_mpi_allreduce
  • test_mpi_alltoall
  • test_mpi_bcast
  • test_mpi_comm_split
  • test_mpi_grid
  • test_mpi_p2p
  • test_mpi_p2p_cyclic
  • test_nan
  • test_phase
  • test_potrf
  • test_pppw_xc
  • test_pstdout
  • test_pw_sph_exp
  • test_radial_dirac
  • test_radial_schroed
  • test_radial_solver
  • test_reduce
  • test_rlm
  • test_rlm_deriv
  • test_rot_ylm
  • test_roundoff
  • test_serialize
  • test_sht
  • test_sht_lapl
  • test_sim_ctx
  • test_sinx_cosx
  • test_spheric_function
  • test_splindex
  • test_spline_1
  • test_spline_2
  • test_srvo3_pwpp
  • test_sym
  • test_vector_calculus
  • test_wf_fft
  • test_wf_inner
  • test_wf_ortho
  • test_wf_ortho_1
  • test_wf_trans
  • test_wf_write
  • test_ylm
  • unit_cell_tools
  • upf_to_json
Homepage
Version
7.10.0
License
Maintainers
Platforms
  • aarch64-linux
  • armv5tel-linux
  • armv6l-linux
  • armv7a-linux
  • armv7l-linux
  • i686-linux
  • loongarch64-linux
  • m68k-linux
  • microblaze-linux
  • microblazeel-linux
  • mips-linux
  • mips64-linux
  • mips64el-linux
  • mipsel-linux
  • powerpc-linux
  • powerpc64-linux
  • powerpc64le-linux
  • riscv32-linux
  • riscv64-linux
  • s390-linux
  • s390x-linux
  • x86_64-linux
Defined
Source